cpaimd.ci File Reference

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Functions
entry void	acceptAtoms (AtomMsg *)
entry void	contributeforces ()
entry void	atomsDone ()
entry void	atomsDone (CkReductionMsg *)
entry void	init ()
entry void	startRealSpaceForces ()
entry void	acceptNewTemperature (double temp)
entry void	recvContribute (CkReductionMsg *)
entry void	recvContributeForces (CkReductionMsg *)
entry void	accept_PIMD_x (double _x, double _y, double _z, int atomI)
entry void	accept_PIMD_Fu (double _fxu, double _fyu, double _fzu, int atomI)
entry void	accept_PIMD_Fu_and_u (double _fxu, double _fyu, double _fzu, double _xu, double _yu, double _zu, int atomI)
entry void	accept_PIMD_CM (AtomXYZMsg *msg)
entry void	accept_PIMD_u (double _ux, double _uy, double _uz, int atomI)
entry void	updateEnergiesFromGS (EnergyStruct es, UberCollection)
entry void	energyDone (CkReductionMsg *)
entry void	resumeFromTemper ()
entry void	sendToTemper (CkReductionMsg *m)
entry void	accept_PIMD_Fx (AtomXYZMsg *msg)
entry void	accept_PIMD_Fx_and_x (AtomXYZMsg *msg)
entry void	useNewTemperature (double t)
entry void	printEnergyEexc (CkReductionMsg *msg)
entry void	printEnergyHart (CkReductionMsg *msg)
entry void	printFictEke (CkReductionMsg *msg)
entry void	allDoneCPForces (CkReductionMsg *m)
entry void	printEnergyEke (CkReductionMsg *m)
entry void	allDoneCPForcesAllKPoint (CkReductionMsg *m)
entry[nokeep] void	initCookie (ICCookieMsg *msg)
entry void	doneInit (CkReductionMsg *msg)
entry void	cleanExit (CkReductionMsg *m)
entry void	cleanExitAll (CkReductionMsg *m)
entry void	gspDoneNewTemp (CkReductionMsg *m)
entry void	atomsDoneNewTemp (CkReductionMsg *m)
entry void	fmagMinTest (CkReductionMsg *m)
initnode	registersumFastDouble (void)
entry void	exitForDebugging ()
entry void	acceptDensity (CkReductionMsg *m)
entry void	acceptGradRhoVks (RhoRSFFTMsg *msg)
entry void	acceptGradRhoVksAll (RhoRSFFTMsg *msg)
entry void	acceptWhiteByrd (RhoRSFFTMsg *msg)
entry void	acceptHartVks (RhoHartRSFFTMsg *msg)
entry void	RHartReport ()
entry void	isAtSync (int)
entry void	acceptRhoGradVksRyToGy (RhoGSFFTMsg *msg)
entry void	acceptRhoGradVksGxToRx (RhoGSFFTMsg *msg)
entry void	startEextIter ()
entry void	recvAtmForcFromRhoGHart (RhoRHartMsg *msg)
entry void	registrationDone (CkReductionMsg *msg)
entry void	recvAtmSfRyToGy (RhoGHartMsg *msg)
entry void	recvAtmForcGxToRx (RhoGHartMsg *msg)
entry void	acceptRhoData (RhoGSFFTMsg *msg)
entry void	acceptWhiteByrd (RhoGSFFTMsg *msg)
entry void	acceptWhiteByrdAll (RhoGSFFTMsg *msg)
entry[local] void	doRhoFFT ()
entry void	acceptData (RhoGHartMsg *msg)
entry void	recvAtmSFFromRhoRHart (RhoGHartMsg *msg)
entry[local] void	FFTEesBck ()
entry void	acceptVks (int size, complex inVks[size])
entry void	acceptAtmSFTot (int size, complex inSF[size])
entry void	acceptMDSg ()
entry void	acceptLSPRhoR ()
entry void	acceptLSPRhoG ()
entry void	acceptRhoR ()

Variables
module	CPcharmParaInfo
group	CPcharmParaInfoGrp
module	PhysScratchCache
module	Atoms
include uber Uber	h
message	AtomMsg
message	AtomXYZMsg
double	y []
double	z []
group	AtomsCache
array[1D]	AtomsCompute
module	EnergyGroup
module	PIBeadAtoms
module	timeKeeper
module	ENL_EKE_Collector
module	instanceController
array[1D]	InstanceController
module	temperController
mainmodule	cpaimd
readonly double	Timer
readonly int	nstates
readonly int	sizeX
readonly int	nchareG
readonly int	Ortho_UE_step2
readonly int	Ortho_UE_step3
readonly int	Ortho_UE_error
readonly bool	Ortho_use_local_cb
readonly int	done_init
readonly int	TimeKeeperID
readonly int	numPes
readonly int	planes_per_pe
readonly bool	fakeTorus
	readonly defined in cpaimd.C
readonly CProxy_TimeKeeper	TimeKeeperProxy
module	gSpaceDriver
module	gParticlePlane
module	gStatePlane
module	ckPairCalculator
module	CLA_Matrix
module	ortho
module	structureFactor
module	structureFactorCache
module	startupMessages
	Module containing messages that used during application startup.
readonly CPcharmParaInfo	simReadOnly
readonly CkVec< CkVec< int > >	UplaneUsedByNLZ
readonly CkHashtableT< intdual, int >	GSmaptable
readonly CkHashtableT< intdual, int >	RSmaptable
readonly CkHashtableT< intdual, int >	RPPmaptable
readonly CkHashtableT< intdual, int >	RhoGSmaptable
readonly CkHashtableT< intdual, int >	RhoRSmaptable
readonly CkHashtableT< intdual, int >	RhoGHartmaptable
readonly CkHashtableT < inttriple, int >	RhoRHartmaptable
readonly CkHashtableT< intdual, int >	Orthomaptable
readonly CkHashtableT< intdual, int >	OrthoHelpermaptable
readonly CkHashtableT< intdual, int >	AsymScalcmaptable
readonly CkHashtableT< intdual, int >	SymScalcmaptable
readonly CkVec< MapType1 >	AtomImaptable
readonly CkVec< int >	PIBImaptable
readonly CkVec< MapType2 >	GSImaptable
readonly CkVec< MapType2 >	RSImaptable
readonly CkVec< MapType2 >	RPPImaptable
readonly CkVec< MapType2 >	RhoGSImaptable
readonly CkVec< MapType2 >	RhoRSImaptable
readonly CkVec< MapType2 >	RhoGHartImaptable
readonly CkVec< MapType3 >	RhoRHartImaptable
readonly Config	config
	addtogroup Uber More...
readonly CProxy_PhysScratchCache	pScratchProxy
readonly CProxy_InstanceController	instControllerProxy
readonly CProxy_TemperController	temperControllerProxy
readonly CProxy_ENL_EKE_Collector	ENLEKECollectorProxy
readonly CkVec < CProxy_PIBeadAtoms >	UPIBeadAtomsProxy
readonly CkVec < CProxy_CP_State_GSpacePlane >	UgSpacePlaneProxy
readonly CkVec < CProxy_GSpaceDriver >	UgSpaceDriverProxy
readonly CkVec < CProxy_CP_State_ParticlePlane >	UparticlePlaneProxy
readonly CkVec < CProxy_CP_State_RealSpacePlane >	UrealSpacePlaneProxy
readonly CkVec < CProxy_CP_State_RealParticlePlane >	UrealParticlePlaneProxy
readonly CkVec < CProxy_CP_Rho_RealSpacePlane >	UrhoRealProxy
readonly CkVec < CProxy_CP_Rho_GSpacePlane >	UrhoGProxy
readonly CkVec < CProxy_CP_Rho_GHartExt >	UrhoGHartExtProxy
readonly CkVec < CProxy_CP_Rho_RHartExt >	UrhoRHartExtProxy
readonly CkVec< CProxy_AtomsCache >	UatomsCacheProxy
readonly CkVec < CProxy_AtomsCompute >	UatomsComputeProxy
readonly CkVec < CProxy_EnergyGroup >	UegroupProxy
readonly CkVec< CProxy_FFTcache >	UfftCacheProxy
readonly CkVec < CProxy_StructFactCache >	UsfCacheProxy
readonly CkVec < CProxy_StructureFactor >	UsfCompProxy
readonly CkVec< CProxy_eesCache >	UeesCacheProxy
readonly CkVec < CProxy_CP_LargeSP_RhoGSpacePlane >	UlsRhoGProxy
readonly CkVec < CProxy_CP_LargeSP_RhoRealSpacePlane >	UlsRhoRealProxy
readonly CkVec< UberCollection >	UberAlles
readonly CkGroupID	mCastGrpId
	Multicast manager group that handles many mcast/redns in the code. Grep for info.
readonly ComlibInstanceHandle	commGHartInstance
readonly ComlibInstanceHandle	commGInstance0
readonly ComlibInstanceHandle	commGInstance1
readonly ComlibInstanceHandle	commGInstance2
readonly ComlibInstanceHandle	commGInstance3
readonly ComlibInstanceHandle	commGByrdInstance
readonly ComlibInstanceHandle	commRealInstance
readonly ComlibInstanceHandle	commRealIGXInstance
readonly ComlibInstanceHandle	commRealIGYInstance
readonly ComlibInstanceHandle	commRealIGZInstance
readonly ComlibInstanceHandle	orthoInstance
readonly ComlibInstanceHandle	gAsymInstance
readonly ComlibInstanceHandle	gSymInstance
readonly CkVec < ComlibInstanceHandle >	mcastInstance
readonly ComlibInstanceHandle	mcastInstancePP
readonly ComlibInstanceHandle	mcastInstanceRPP
readonly ComlibInstanceHandle	mcastInstancemRPP
readonly ComlibInstanceHandle	mssInstance
readonly ComlibInstanceHandle	gssInstance
readonly ComlibInstanceHandle	gssPInstance
readonly ComlibInstanceHandle	mssPInstance
readonly ComlibInstanceHandle	commRHartGHartIns
readonly ComlibInstanceHandle	commGHartRHartIns0
readonly ComlibInstanceHandle	commGHartRHartIns1
readonly MDINTEGRATE	readonly_mdintegrate
readonly MDATOMS	readonly_mdatoms
readonly MDINTER	readonly_mdinter
readonly MDINTRA	readonly_mdintra
readonly GENERAL_DATA	readonly_general_data
readonly CP	readonly_cp
message	RSDummyResume
message	GHartDummyMsg
message	TMsg {complex data[]
message	RPPPFFTMsg {complex data[]
message	RhoGSFFTMsg {complex data[]
message	RhoGHartMsg {complex data[]
message	RhoRHartMsg {complex data[]
message	RhoRSFFTMsg {complex data[]
message	RhoHartRSFFTMsg {complex data[]
mainchare	main
array[2D]	CP_Rho_RealSpacePlane
array[3D]	CP_Rho_RHartExt
array[2D]	CP_Rho_GSpacePlane
array[2D]	CP_Rho_GHartExt
array[1D]	CP_LargeSP_RhoGSpacePlane
array[2D]	CP_LargeSP_RhoRealSpacePlane
group	AtomComputeMap
group	RhoGSMap
group	RhoRSMap
group	RhoGHartMap
group	RhoRHartMap
group	GSMap
group	RPPMap
group	RSMap
module	pcMaps
group	FFTcache
	A place to hold the fftw plans or sizes for essl. More...
group	eesCache
	A place to hold the computed ees planewise data on each proc. More...

Variable Documentation

message AtomMsg

Initial value:

{
        double data[]

Definition at line 36 of file cpaimd.ci.

module Atoms

Initial value:

{
    
    class Atom

Definition at line 29 of file cpaimd.ci.

group AtomsCache

Initial value:

{
        entry AtomsCache(int natm, int natm_nl, Atom atoms[natm], 
                             UberCollection)

Definition at line 48 of file cpaimd.ci.

array [1D] AtomsCompute

Initial value:

{
        entry AtomsCompute(int natm, int natm_nl, int len_nhc, int iextended_on,
                   int cp_min_opt, int cp_wave_opt, int isokin_opt, double kT,
                   Atom atoms[natm],AtomNHC atomsNHC[natm], int nChareAtoms, UberCollection)

Definition at line 58 of file cpaimd.ci.

message AtomXYZMsg

Initial value:

{
        double x[]

Definition at line 42 of file cpaimd.ci.

array [1D] CP_LargeSP_RhoGSpacePlane

Initial value:

{
        entry CP_LargeSP_RhoGSpacePlane(UberCollection)

Definition at line 388 of file cpaimd.ci.

array [2D] CP_LargeSP_RhoRealSpacePlane

Initial value:

{
        entry CP_LargeSP_RhoRealSpacePlane(UberCollection)

Definition at line 395 of file cpaimd.ci.

array [2D] CP_Rho_GHartExt

Initial value:

{
        entry CP_Rho_GHartExt(int,int,int,int,int, UberCollection)

Definition at line 376 of file cpaimd.ci.

array [2D] CP_Rho_GSpacePlane

Initial value:

{
        entry CP_Rho_GSpacePlane(int, int, int, bool, UberCollection)

Definition at line 365 of file cpaimd.ci.

array [2D] CP_Rho_RealSpacePlane

Initial value:

{   
        entry CP_Rho_RealSpacePlane(int, bool,int,int, int, UberCollection)

Definition at line 339 of file cpaimd.ci.

array [3D] CP_Rho_RHartExt

Initial value:

{
                entry CP_Rho_RHartExt(int, int, int,int,int, UberCollection)

Definition at line 354 of file cpaimd.ci.

mainmodule cpaimd

Initial value:

{   
        initnode void initFFTLock(void)

Definition at line 170 of file cpaimd.ci.

module CPcharmParaInfo

Initial value:

{
        class CPcharmParaInfo

Definition at line 6 of file cpaimd.ci.

group CPcharmParaInfoGrp

Initial value:

{
        entry CPcharmParaInfoGrp(CPcharmParaInfo &s)

Definition at line 11 of file cpaimd.ci.

group eesCache

Initial value:

{
        entry eesCache(int,int,int,int,int,int,int, UberCollection)

A place to hold the computed ees planewise data on each proc.

Definition at line 471 of file cpaimd.ci.

module EnergyGroup

Initial value:

{
    include "main/energy.h"

Definition at line 81 of file cpaimd.ci.

module ENL_EKE_Collector

Initial value:

{


    array [1D] ENL_EKE_Collector {
        entry ENL_EKE_Collector(int clients, int outputs);
        entry void acceptENL(double enl);
        entry void acceptEKE(double eke);
    }

Definition at line 125 of file cpaimd.ci.

group FFTcache

Initial value:

{
        entry FFTcache( int , int , int , int , int , int , 
                   int , int , int , int , int , int , int ,
                   int nchareGState, int nchareRState,
                   int nchareGNL,    int nchareRNL, 
                   int nchareGRho,   int nchareRRho,  int nchareRRhoTot,
                   int nchareGEext,  int nchareREext, int nchareREextTot,
                   int numGState[nchareGState],   
                   int numRXState[nchareRState], 
                   int numRYState[nchareRState],
                   int numRYStateLower[nchareRState],
                   int numGNL[nchareGNL],      
                   int numRXNL[nchareRNL],
                   int numRYNL[nchareRNL],
                   int numRYNLLower[nchareRNL],
                   int numGRho[nchareGRho],    
                   int numRXRho[nchareRRhoTot],  
                   int numRYRho[nchareRRhoTot],
                   int numGEext[nchareGEext],    
                   int numRXEext[nchareREextTot],  
                   int numRYEext[nchareREextTot],
                   int ,  int ,  int , int, UberCollection )

A place to hold the fftw plans or sizes for essl.

Preallocated space for ffts some of which retain their data across entry method calls. Does no messaging.

Definition at line 442 of file cpaimd.ci.

array [1D] InstanceController

Initial value:

{
        entry InstanceController()

Definition at line 140 of file cpaimd.ci.

int main

Initial value:

{
        entry main(CkArgMsg *)

Definition at line 335 of file cpaimd.ci.

module PhysScratchCache

Initial value:

{
    class PSNONLOCAL

Definition at line 17 of file cpaimd.ci.

module PIBeadAtoms

Initial value:

{
    
    class UberCollection

Definition at line 95 of file cpaimd.ci.

module temperController

Initial value:

{
    array [1D] TemperController {
          entry void TemperController();
          entry void acceptData(int temper, EnergyStruct);
    }

Definition at line 161 of file cpaimd.ci.

module timeKeeper

Initial value:

{
    group TimeKeeper {
        entry TimeKeeper();
        entry void init();
            entry void collectStart(CkReductionMsg *m);
            entry void collectEnd(CkReductionMsg *m);
    }

Definition at line 114 of file cpaimd.ci.